6-Hydroxyflavanone

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01880
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C15H12O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-8,15-16H,9H2/t15-/m1/s1
	Note 1	couplings not fit well

Sample description:

Compound	Type	Concentration
6-Hydroxyflavanone	Solute	100mM
DMSO	Solvent	100%
TMS	Reference	0.05mM

Show/Hide Spin System Matrix

Spin System Matrix

	27	28	29	26	24	25	20	19	21	22	23
27	2.778	-16.844	2.808	0	0	0	0	0	0	0	0
28	0	3.181	13.158	0	0	0	0	0	0	0	0
29	0	0	5.556	0	0	0	0	0	0	0	0
26	0	0	0	7.127	3.17	0	0	0	0	0	0
24	0	0	0	0	7.043	8.982	0	0	0	0	0
25	0	0	0	0	0	6.964	0	0	0	0	0
20	0	0	0	0	0	0	7.428	8.026	0	0	7.807
19	0	0	0	0	0	0	0	7.38	7.965	0.828	0.828
21	0	0	0	0	0	0	0	0	7.428	7.892	0
22	0	0	0	0	0	0	0	0	0	7.535	2.443
23	0	0	0	0	0	0	0	0	0	0	7.535

Spectra

Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale

PPM	Amplitude	Peak Type
2.75728	0.387681	standard
2.76292	0.389652	standard
2.791	0.459542	standard
2.79665	0.457604	standard
3.15184	0.449354	standard
3.17782	0.452252	standard
3.18556	0.384667	standard
3.21155	0.380927	standard
5.53985	0.423505	standard
5.5456	0.423948	standard
5.56584	0.423948	standard
5.57158	0.423506	standard
6.9538	0.642372	standard
6.97165	1.00307	standard
7.03211	0.488253	standard
7.03835	0.544123	standard
7.05006	0.299486	standard
7.0563	0.365006	standard
7.12371	0.898035	standard
7.12995	0.775023	standard
7.36036	0.070501	standard
7.36196	0.116011	standard
7.36366	0.0767739	standard
7.37257	0.0850071	standard
7.37806	0.334982	standard
7.38177	0.125021	standard
7.39105	0.246338	standard
7.39295	0.401995	standard
7.39495	0.240095	standard
7.41301	0.383946	standard
7.41463	0.426297	standard
7.41526	0.429096	standard
7.42711	0.642167	standard
7.4298	0.548672	standard
7.44303	0.311214	standard
7.4464	0.239463	standard
7.52723	0.676205	standard
7.52887	0.838094	standard
7.54233	0.562156	standard
7.5443	0.557713	standard
-0.833322	6.125e-06	standard
2.41521	0.0264682	standard
2.52875	0.058262	standard
2.83467	0.2705	standard
2.91589	0.287655	standard
2.94776	0.285447	standard
3.19587	0.272946	standard
3.33484	0.018283	standard
3.61524	0.071197	standard
4.98356	0.00798425	standard
5.37044	0.176708	standard
5.4839	0.159403	standard
5.65064	0.138446	standard
5.7642	0.131586	standard
6.76024	0.01477	standard
6.88199	0.0339884	standard
7.00363	0.608105	standard
7.02992	0.505173	standard
7.09905	0.391826	standard
7.15482	0.211414	standard
7.22112	0.0544852	standard
7.25195	0.0513384	standard
7.28746	0.0611624	standard
7.31603	0.0492493	standard
7.38532	0.201496	standard
7.44907	1.0	standard
7.47653	0.895804	standard
7.62043	0.0475223	standard
7.64046	0.0419571	standard
7.68235	0.038579	standard
-0.792655	4.125e-06	standard
2.55991	0.0796804	standard
2.62317	0.11362	standard
2.8401	0.365127	standard
2.90347	0.348891	standard
2.98182	0.353753	standard
3.18169	0.359457	standard
3.262	0.0665	standard
3.46189	0.127105	standard
5.42926	0.247944	standard
5.49252	0.23739	standard
5.62902	0.21079	standard
5.69238	0.207329	standard
6.83383	0.037488	standard
6.88747	0.0291692	standard
6.94716	0.104685	standard
6.99935	0.891272	standard
7.02936	0.590297	standard
7.10468	0.483775	standard
7.14245	0.393874	standard
7.25919	0.0186362	standard
7.32251	0.114488	standard
7.33886	0.144828	standard
7.40493	0.3094	standard
7.4437	1.0	standard
7.4877	0.986264	standard
7.56205	0.115039	standard
7.58544	0.125323	standard
7.60793	0.0940884	standard
7.65467	0.0269651	standard
-0.888072	3.125e-06	standard
2.62448	0.130582	standard
2.6673	0.15928	standard
2.83475	0.405528	standard
2.87767	0.386189	standard
3.0223	0.38764	standard
3.17693	0.397091	standard
3.23256	0.116929	standard
3.3873	0.171167	standard
5.45981	0.289151	standard
5.50264	0.283848	standard
5.61444	0.255926	standard
5.65727	0.252926	standard
6.86099	0.0246001	standard
6.87342	0.0469621	standard
6.8961	0.0549099	standard
6.97176	0.285452	standard
6.99596	0.840714	standard
7.02956	0.620767	standard
7.11008	0.428586	standard
7.13049	0.494871	standard
7.16277	0.0642259	standard
7.27759	0.01562	standard
7.29963	0.023692	standard
7.35445	0.241711	standard
7.37287	0.230743	standard
7.39515	0.358351	standard
7.44123	1.0	standard
7.47082	0.498479	standard
7.49588	0.75428	standard
7.55659	0.192928	standard
7.57518	0.183359	standard
7.59459	0.111602	standard
7.62123	0.056676	standard
-0.941038	3.125e-06	standard
2.64451	0.17525	standard
2.68139	0.204656	standard
2.83157	0.477116	standard
2.86835	0.456449	standard
3.03708	0.455547	standard
3.17584	0.468057	standard
3.22403	0.159722	standard
3.3629	0.217255	standard
5.47013	0.348654	standard
5.50691	0.343958	standard
5.60889	0.3125	standard
5.64577	0.30933	standard
6.86698	0.0202631	standard
6.88587	0.068734	standard
6.9012	0.0838963	standard
6.97703	0.447741	standard
6.99258	0.756971	standard
7.00085	0.676844	standard
7.01	0.375738	standard
7.02988	0.719556	standard
7.1121	0.5528	standard
7.12179	0.554678	standard
7.12595	0.55771	standard
7.13969	0.324852	standard
7.15502	0.122043	standard
7.28652	0.018002	standard
7.31288	0.0314401	standard
7.32094	0.033617	standard
7.36311	0.359033	standard
7.38076	0.339498	standard
7.39477	0.465575	standard
7.42502	0.588625	standard
7.43981	1.00002	standard
7.4742	0.5504	standard
7.49993	0.817146	standard
7.51734	0.445646	standard
7.5429	0.170967	standard
7.55607	0.19737	standard
7.56597	0.269559	standard
7.58668	0.155866	standard
7.60868	0.0931511	standard
2.66008	0.214227	standard
2.6924	0.242646	standard
2.8284	0.528649	standard
2.86071	0.504941	standard
3.04938	0.502195	standard
3.17525	0.516214	standard
3.21768	0.19831	standard
3.34356	0.254841	standard
5.47846	0.392245	standard
5.51078	0.391398	standard
5.60423	0.356007	standard
5.63654	0.352962	standard
6.8708	0.0156532	standard
6.89571	0.0952336	standard
6.90639	0.115191	standard
6.97976	0.594348	standard
6.99062	0.783062	standard
7.00383	0.652625	standard
7.01515	0.300214	standard
7.03018	0.783457	standard
7.11363	0.857422	standard
7.12376	0.585245	standard
7.13911	0.351626	standard
7.14981	0.191185	standard
7.29432	0.0199386	standard
7.32619	0.039895	standard
7.34634	0.103998	standard
7.36988	0.467419	standard
7.38728	0.50142	standard
7.3962	0.489813	standard
7.42281	0.661966	standard
7.43814	1.00001	standard
7.47487	0.570592	standard
7.48809	0.307471	standard
7.50285	0.893758	standard
7.51825	0.535348	standard
7.56025	0.339504	standard
7.5718	0.143907	standard
7.58042	0.196955	standard
7.59898	0.129543	standard
-0.66163	1.125e-06	standard
2.72385	0.301749	standard
2.73842	0.310492	standard
2.80806	0.467535	standard
2.82263	0.458999	standard
3.11067	0.447348	standard
3.17515	0.46249	standard
3.19488	0.291165	standard
3.25935	0.313024	standard
5.51654	0.394523	standard
5.53121	0.395679	standard
5.58102	0.375611	standard
5.59568	0.374371	standard
6.93559	0.339624	standard
6.97999	1.00021	standard
7.01882	0.523224	standard
7.03359	0.631468	standard
7.06326	0.123587	standard
7.07813	0.287786	standard
7.12016	0.802367	standard
7.13493	0.563762	standard
7.32385	0.0214738	standard
7.33034	0.0388407	standard
7.33714	0.0372434	standard
7.36126	0.103958	standard
7.36962	0.106312	standard
7.37412	0.122031	standard
7.38511	0.210806	standard
7.39768	0.975991	standard
7.40355	0.48584	standard
7.40925	0.357897	standard
7.43065	0.627622	standard
7.43401	0.703762	standard
7.4461	0.134656	standard
7.45826	0.229418	standard
7.47041	0.157516	standard
7.47759	0.165939	standard
7.50389	0.18434	standard
7.51704	0.753467	standard
7.52354	0.668834	standard
7.53228	0.215798	standard
7.53651	0.206437	standard
7.54601	0.251203	standard
7.55366	0.324807	standard
7.5611	0.292836	standard
7.57797	0.035219	standard
7.59505	0.0102388	standard
2.7429	0.337577	standard
2.75241	0.342278	standard
2.79904	0.450608	standard
2.80855	0.445953	standard
3.13319	0.440895	standard
3.17634	0.440372	standard
3.18933	0.335547	standard
3.23247	0.334783	standard
5.52954	0.394295	standard
5.53905	0.394697	standard
5.57268	0.394699	standard
5.58219	0.394297	standard
6.94607	0.48069	standard
6.97592	1.00097	standard
7.02566	0.49326	standard
7.03597	0.572259	standard
7.05552	0.206535	standard
7.06573	0.313134	standard
7.12197	0.85583	standard
7.13217	0.667732	standard
7.34479	0.0369319	standard
7.34824	0.0684557	standard
7.35182	0.0499193	standard
7.36064	0.0416585	standard
7.37115	0.171871	standard
7.37523	0.173746	standard
7.38312	0.121473	standard
7.39323	0.268822	standard
7.39749	0.513182	standard
7.40396	0.56177	standard
7.40653	0.481725	standard
7.42888	0.674248	standard
7.43721	0.180492	standard
7.4506	0.223561	standard
7.45477	0.131163	standard
7.45992	0.230433	standard
7.47575	0.0127954	standard
7.48462	0.0150165	standard
7.48874	0.0117063	standard
7.50386	0.0234713	standard
7.51543	0.147612	standard
7.52232	0.686799	standard
7.52608	0.718095	standard
7.53249	0.226328	standard
7.54681	0.448683	standard
7.55146	0.458038	standard
7.56093	0.0485303	standard
2.75192	0.364854	standard
2.75905	0.367691	standard
2.79408	0.451667	standard
2.80111	0.448877	standard
3.14479	0.441617	standard
3.17723	0.443415	standard
3.18685	0.362443	standard
3.21928	0.35963	standard
5.53598	0.408347	standard
5.54312	0.408755	standard
5.56842	0.408756	standard
5.57555	0.408347	standard
6.95097	0.574456	standard
6.97339	1.0	standard
7.02963	0.486141	standard
7.03736	0.550988	standard
7.05204	0.259876	standard
7.05978	0.340549	standard
7.12306	0.874551	standard
7.13079	0.727102	standard
7.3547	0.0549096	standard
7.35691	0.0939137	standard
7.35923	0.0653545	standard
7.36869	0.0646896	standard
7.3752	0.24023	standard
7.37723	0.257376	standard
7.38229	0.118055	standard
7.39232	0.250789	standard
7.39504	0.424917	standard
7.39796	0.250996	standard
7.40963	0.403196	standard
7.41147	0.422588	standard
7.41247	0.418337	standard
7.42803	0.607737	standard
7.43026	0.542195	standard
7.44603	0.252203	standard
7.45154	0.251146	standard
7.48718	0.00667415	standard
7.52121	0.167102	standard
7.52537	0.669413	standard
7.52775	0.804731	standard
7.53171	0.252898	standard
7.544	0.510236	standard
7.54687	0.529412	standard
7.55318	0.0666682	standard
2.75728	0.387708	standard
2.76292	0.389679	standard
2.791	0.45955	standard
2.79665	0.457613	standard
3.15184	0.449368	standard
3.17782	0.452265	standard
3.18556	0.384696	standard
3.21155	0.380958	standard
5.53995	0.42385	standard
5.5456	0.424287	standard
5.56584	0.423969	standard
5.57158	0.423526	standard
6.9538	0.642462	standard
6.97165	1.00307	standard
7.03211	0.488253	standard
7.03835	0.544111	standard
7.05006	0.299535	standard
7.0563	0.365038	standard
7.12371	0.898057	standard
7.12995	0.775077	standard
7.36036	0.0705031	standard
7.36196	0.116031	standard
7.36366	0.0767754	standard
7.37257	0.0849844	standard
7.37806	0.335926	standard
7.38177	0.125068	standard
7.39105	0.246273	standard
7.39295	0.401926	standard
7.39495	0.24003	standard
7.41301	0.383868	standard
7.41463	0.426212	standard
7.41526	0.429015	standard
7.42711	0.642093	standard
7.4298	0.548581	standard
7.44301	0.316926	standard
7.4464	0.238916	standard
7.52723	0.676093	standard
7.52887	0.837987	standard
7.54233	0.562112	standard
7.5443	0.557681	standard
2.76075	0.402142	standard
2.7655	0.403612	standard
2.78882	0.463258	standard
2.79357	0.461814	standard
3.1566	0.45318	standard
3.17832	0.456914	standard
3.18467	0.399232	standard
3.20639	0.394757	standard
5.54253	0.43332	standard
5.54718	0.433763	standard
5.56415	0.433363	standard
5.56891	0.432911	standard
6.95558	0.685906	standard
6.97051	1.0	standard
7.03389	0.488061	standard
7.03905	0.536885	standard
7.04877	0.326907	standard
7.05402	0.381662	standard
7.1242	0.906947	standard
7.1294	0.806204	standard
7.36523	0.13256	standard
7.36652	0.0888987	standard
7.37476	0.0987282	standard
7.37839	0.409818	standard
7.38156	0.128302	standard
7.3899	0.244257	standard
7.39125	0.382386	standard
7.39276	0.233181	standard
7.4154	0.379252	standard
7.41658	0.418226	standard
7.41723	0.411051	standard
7.42743	0.653362	standard
7.42945	0.565991	standard
7.44065	0.341697	standard
7.44298	0.239971	standard
7.52853	0.693447	standard
7.52986	0.828116	standard
7.54127	0.604614	standard
7.54271	0.575366	standard
2.76323	0.415247	standard
2.76729	0.416409	standard
2.78733	0.469238	standard
2.79129	0.468106	standard
3.16007	0.45845	standard
3.17862	0.462449	standard
3.18417	0.411839	standard
3.20272	0.407215	standard
5.54441	0.442691	standard
5.54837	0.443142	standard
5.56296	0.442657	standard
5.56702	0.442196	standard
6.95682	0.726496	standard
6.96962	1.0	standard
7.03508	0.489667	standard
7.03964	0.533373	standard
7.04798	0.349418	standard
7.05244	0.396611	standard
7.12455	0.923657	standard
7.12901	0.831701	standard
7.3675	0.148088	standard
7.36863	0.0972161	standard
7.37608	0.11274	standard
7.37882	0.463203	standard
7.38133	0.132915	standard
7.38996	0.370553	standard
7.39115	0.225845	standard
7.41719	0.379596	standard
7.41815	0.423589	standard
7.42788	0.654497	standard
7.42929	0.590266	standard
7.43896	0.355852	standard
7.44075	0.253776	standard
7.52944	0.711444	standard
7.53058	0.828987	standard
7.54036	0.644673	standard
7.54162	0.593375	standard
2.76422	0.426817	standard
2.76798	0.427882	standard
2.78663	0.477884	standard
2.7904	0.476843	standard
3.16146	0.46726	standard
3.17882	0.471754	standard
3.18387	0.423426	standard
3.20123	0.418304	standard
5.54511	0.452567	standard
5.54887	0.453036	standard
5.56246	0.453036	standard
5.56623	0.452567	standard
6.95732	0.752615	standard
6.96927	1.00657	standard
7.03568	0.498096	standard
7.03984	0.540157	standard
7.04758	0.363562	standard
7.05184	0.408288	standard
7.12465	0.941764	standard
7.12886	0.847534	standard
7.36845	0.157841	standard
7.37648	0.118029	standard
7.37898	0.491294	standard
7.38121	0.137626	standard
7.38836	0.231902	standard
7.38948	0.37012	standard
7.41789	0.387448	standard
7.4187	0.424167	standard
7.42797	0.67923	standard
7.42918	0.616408	standard
7.43824	0.357366	standard
7.43985	0.261729	standard
7.52977	0.734085	standard
7.53079	0.851392	standard
7.54008	0.683158	standard
7.54113	0.618354	standard
2.76511	0.425999	standard
2.76858	0.42695	standard
2.78614	0.473585	standard
2.78961	0.472657	standard
3.16265	0.462689	standard
3.17892	0.467234	standard
3.18367	0.42219	standard
3.19994	0.417065	standard
5.5458	0.45001	standard
5.54927	0.450468	standard
5.56207	0.450468	standard
5.56553	0.45001	standard
6.95772	0.75589	standard
6.96892	1.0	standard
7.03607	0.491661	standard
7.04004	0.531198	standard
7.04728	0.366863	standard
7.05125	0.408239	standard
7.1248	0.925421	standard
7.12871	0.85163	standard
7.36919	0.159664	standard
7.37689	0.121343	standard
7.3791	0.499444	standard
7.38105	0.13994	standard
7.38797	0.226803	standard
7.38898	0.358334	standard
7.41845	0.37401	standard
7.41933	0.417841	standard
7.4279	0.69724	standard
7.42908	0.599648	standard
7.43765	0.359078	standard
7.43903	0.266066	standard
7.53014	0.740119	standard
7.5311	0.851511	standard
7.53977	0.695814	standard
7.54073	0.616255	standard
2.7665	0.433762	standard
2.76967	0.434575	standard
2.78525	0.477233	standard
2.78832	0.476445	standard
3.16463	0.466165	standard
3.17911	0.470877	standard
3.18338	0.430269	standard
3.19786	0.425043	standard
5.54689	0.456026	standard
5.54996	0.456486	standard
5.56137	0.456486	standard
5.56444	0.456026	standard
6.95841	0.779623	standard
6.96843	1.0	standard
7.03687	0.493525	standard
7.04034	0.529554	standard
7.04688	0.381201	standard
7.05035	0.41808	standard
7.12504	0.941539	standard
7.12851	0.867881	standard
7.37054	0.1745	standard
7.37758	0.131122	standard
7.37929	0.517883	standard
7.38808	0.351353	standard
7.42016	0.422951	standard
7.42796	0.711667	standard
7.42894	0.631357	standard
7.43668	0.362446	standard
7.43771	0.284254	standard
7.53061	0.726708	standard
7.53152	0.845168	standard
7.53925	0.716501	standard
7.54016	0.618576	standard
2.76709	0.44748	standard
2.77007	0.44825	standard
2.78485	0.489187	standard
2.78782	0.488435	standard
3.16552	0.478304	standard
3.17921	0.483156	standard
3.18328	0.443572	standard
3.19697	0.438224	standard
5.54739	0.469292	standard
5.55026	0.469763	standard
5.56107	0.469763	standard
5.56395	0.469292	standard
6.95871	0.807815	standard
6.96818	1.01	standard
7.03716	0.504952	standard
7.04054	0.540368	standard
7.04669	0.396237	standard
7.04996	0.431935	standard
7.12509	0.954297	standard
7.12841	0.894356	standard
7.37103	0.183009	standard
7.37937	0.537016	standard
7.38768	0.355886	standard
7.4207	0.443549	standard
7.42802	0.716116	standard
7.42897	0.655895	standard
7.43618	0.37262	standard
7.43723	0.28906	standard
7.53091	0.75622	standard
7.53172	0.890125	standard
7.53904	0.744735	standard
7.53986	0.642769	standard
2.76759	0.440445	standard
2.77046	0.441155	standard
2.78445	0.479353	standard
2.78733	0.478663	standard
3.16632	0.469041	standard
3.17931	0.47386	standard
3.18318	0.436893	standard
3.19617	0.431613	standard
5.54778	0.460842	standard
5.55056	0.461314	standard
5.56078	0.461314	standard
5.56355	0.460842	standard
6.959	0.799205	standard
6.96793	1.0	standard
7.03746	0.494524	standard
7.04063	0.527753	standard
7.04649	0.392672	standard
7.04966	0.425826	standard
7.12514	0.947619	standard
7.12831	0.88058	standard
7.37152	0.18052	standard
7.37945	0.525542	standard
7.38739	0.344456	standard
7.42097	0.436234	standard
7.42803	0.704796	standard
7.42882	0.635745	standard
7.43578	0.371328	standard
7.43672	0.289299	standard
7.53108	0.727408	standard
7.53192	0.864084	standard
7.53884	0.734742	standard
7.53961	0.629632	standard
2.76858	0.446467	standard
2.77116	0.447096	standard
2.78386	0.482171	standard
2.78643	0.481558	standard
3.16761	0.471505	standard
3.17941	0.476312	standard
3.18298	0.442376	standard
3.19478	0.437158	standard
5.54848	0.46454	standard
5.55105	0.46503	standard
5.56028	0.46503	standard
5.56286	0.46454	standard
6.9594	0.815575	standard
6.96763	1.0	standard
7.03796	0.495737	standard
7.04083	0.526524	standard
7.04619	0.402479	standard
7.04906	0.432606	standard
7.12534	0.953324	standard
7.12822	0.891838	standard
7.37232	0.18919	standard
7.37955	0.532713	standard
7.38679	0.340851	standard
7.42169	0.441644	standard
7.42808	0.708703	standard
7.42881	0.673518	standard
7.43513	0.382043	standard
7.43593	0.298267	standard
7.53148	0.727716	standard
7.53221	0.88401	standard
7.53844	0.755627	standard
7.53918	0.632574	standard
2.76997	0.455509	standard
2.77215	0.456026	standard
2.78296	0.486138	standard
2.78514	0.485634	standard
3.16969	0.47539	standard
3.17971	0.480965	standard
3.18258	0.451868	standard
3.1926	0.445904	standard
5.54957	0.471049	standard
5.55175	0.471542	standard
5.55959	0.471542	standard
5.56177	0.471049	standard
6.9601	0.841494	standard
6.96704	1.0	standard
7.03875	0.49723	standard
7.04123	0.524245	standard
7.04569	0.417723	standard
7.04817	0.44302	standard
7.12554	0.962854	standard
7.12792	0.910144	standard
7.3736	0.199375	standard
7.3797	0.537244	standard
7.3858	0.336321	standard
7.42267	0.44079	standard
7.42809	0.723147	standard
7.42867	0.695025	standard
7.43414	0.370699	standard
7.43473	0.313759	standard
7.53194	0.713661	standard
7.53264	0.865273	standard
7.53794	0.782992	standard
7.53861	0.642821	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

6-Hydroxyflavanone

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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